(3E,5E)-1-benzyl-3,5-bis[[4-(N-phenylanilino)phenyl]methylidene]piperidin-4-one
Formula:C50H41N3O
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(3E,5E)-1-benzyl-3,5-bis[[4-(N-phenylanilino)phenyl]methylidene]piperidin-4-one is not a drug-like molecule.
| MolName | (3E,5E)-1-benzyl-3,5-bis[[4-(N-phenylanilino)phenyl]methylidene]piperidin-4-one |
| MolecularFormula | C50H41N3O |
| Smiles | O=C(/C(/CN(Cc1ccccc1)C1)=C/c(cc2)ccc2N(c2ccccc2)c2ccccc2)/C1=C/c(cc1)ccc1N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C50H41N3O/c54-50-42(34-39-26-30-48(31-27-39)52(44-18-8-2-9-19-44)45-20-10-3-11-21-45)37-51(36-41-16-6-1-7-17-41)38-43(50)35-40-28-32-49(33-29-40)53(46-22-12-4-13-23-46)47-24-14-5-15-25-47/h1-35H,36-38H2 |
| InChIK | RUSZGEIGALJIOH-UHFFFAOYSA-N |
| TotalMolweight | 699.896 |
| Molweight | 699.896 |
| MonoisotopicMass | 699.324962 |
| CLogP | 10.39 |
| CLogS | -12.878 |
| H Acceptors | 4 |
| TotalSurfaceArea | 557.67 |
| Relative PSA | 0.04248 |
| PolarSurfaceArea | 26.79 |
| Druglikeness | 3.6833 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42593 |
| Fragments | 1 |
| Non HAtoms | 54 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 10 |
| Rings Closures | 8 |
| Small Rings | 8 |
| Aromatic Rings | 7 |
| Aromatic Atoms | 42 |
| Sp3Atoms | 4 |
| Symmetricatoms | 34 |
| Amines | 3 |
| AlkylAmines | 1 |
| Aromatic Amines | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (3E,5E)-1-benzyl-3,5-bis[[4-(N-phenylanilino)phenyl]methylidene]piperidin-4-one | 2 - (3E,5E)-1-benzyl-3,5-bis[[4-(N-phenylanilino)phenyl]methylidene]piperidin-4-one
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